About 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid
3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid (PubChem CID 173228037) has the molecular formula C30H26ClN3O7
and a molecular weight of 576.01 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid.
Molecular Properties
| Compound Name | 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid |
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| PubChem CID | 173228037 |
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| Molecular Formula | C30H26ClN3O7 |
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| Molecular Weight | 576.01 g/mol |
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| Exact Mass | 575.15 |
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| IUPAC Name | 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid |
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| SMILES | C.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cncc3C(=O)O)ccc21.O=C(O)C(=O)O |
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| InChI | InChI=1S/C27H20ClN3O3.C2H2O4.CH4/c1-30-23-12-9-19(13-22(23)21(14-25(30)32)17-5-3-2-4-6-17)26(18-7-10-20(28)11-8-18)31-16-29-15-24(31)27(33)34;3-1(4)2(5)6;/h2-16,26H,1H3,(H,33,34);(H,3,4)(H,5,6);1H4 |
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| InChIKey | CSSDUCLPQHLLAB-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 151.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.01 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?
The IUPAC name of 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid (CID 173228037) is 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?
The canonical SMILES for 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid is C.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cncc3C(=O)O)ccc21.O=C(O)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?
The InChIKey is CSSDUCLPQHLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3.C2H2O4.CH4/c1-30-23-12-9-19(13-22(23)21(14-25(30)32)17-5-3-2-4-6-17)26(18-7-10-20(28)11-8-18)31-16-29-15-24(31)27(33)34;3-1(4)2(5)6;/h2-16,26H,1H3,(H,33,34);(H,3,4)(H,5,6);1H4.
What are the key properties of 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid?
3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid has a molecular weight of 576.01 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid is sourced from PubChem (CID 173228037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).